3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

C26H32ClN5O3 — CID 144708168

About 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (PubChem CID 144708168) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• PubChem CID: 144708168
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCO4)C3)n2)c1
• InChI: InChI=1S/C26H32ClN5O3/c1-16-23(22-17(2)31-35-18(22)3)29-24(30-25(16)32-14-26(15-32)9-5-12-34-26)20-13-19(7-8-21(20)27)33-11-6-10-28-4/h7-8,13,28H,5-6,9-12,14-15H2,1-4H3
• InChIKey: HKLLPGUSSFMQME-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 85.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (CID 144708168) is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The canonical SMILES for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCO4)C3)n2)c1.

What is the InChIKey of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The InChIKey is HKLLPGUSSFMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-16-23(22-17(2)31-35-18(22)3)29-24(30-25(16)32-14-26(15-32)9-5-12-34-26)20-13-19(7-8-21(20)27)33-11-6-10-28-4/h7-8,13,28H,5-6,9-12,14-15H2,1-4H3.

What are the key properties of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 498.03 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 144708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).